CID 19788674

Benzyl 5-hydroxypentanoate

Structural Information

Molecular Formula
C12H16O3
SMILES
C1=CC=C(C=C1)COC(=O)CCCCO
InChI
InChI=1S/C12H16O3/c13-9-5-4-8-12(14)15-10-11-6-2-1-3-7-11/h1-3,6-7,13H,4-5,8-10H2
InChIKey
NQTOFIXXPCKZTG-UHFFFAOYSA-N
Compound name
benzyl 5-hydroxypentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

361
Patents

208.10994 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 147.3
[M+Na]+ 231.09916 153.0
[M-H]- 207.10266 149.0
[M+NH4]+ 226.14376 165.3
[M+K]+ 247.07310 150.9
[M+H-H2O]+ 191.10720 141.0
[M+HCOO]- 253.10814 169.3
[M+CH3COO]- 267.12379 183.1
[M+Na-2H]- 229.08461 152.1
[M]+ 208.10939 149.3
[M]- 208.11049 149.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe